Information card for entry 7218013

Structure parameters

• Formula: C70 H76 Mn2 N4 O10
• Calculated formula: C70 H76 Mn2 N4 O10
• SMILES: C(=O)(c1ccc(cc1)C(C)(C)C)O[Mn]12([O]=C(c3ccc(C(C)(C)C)cc3)O[Mn]3([n]4cccc5ccc6ccc[n]3c6c45)(OC(=O)c3ccc(C(C)(C)C)cc3)[O]=C(O2)c2ccc(C(C)(C)C)cc2)[n]2cccc3ccc4ccc[n]1c4c23.OC.OC
• Title of publication: Auxiliary ligand-aided tuning of aggregation of transition metal benzoates: isolation of four different types of coordination polymers
• Authors of publication: Banerjee, Subarna; Rajakannu, Palanisamy; Butcher, Raymond J.; Murugavel, Ramaswamy
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 36
• Pages of publication: 8429
• a: 31.05 ± 0.14 Å
• b: 9.83 ± 0.04 Å
• c: 20.58 ± 0.09 Å
• α: 90°
• β: 101.19 ± 0.08°
• γ: 90°
• Cell volume: 6162 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7217054
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No